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Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers

Bindu RaniDepartment of Applied Sciences (Physics), Punjab Engineering College (Deemed to be University), Chandigarh 160012, IndiaAadil Fayaz WaniDepartment of Applied Sciences (Physics), Punjab Engineering College (Deemed to be University), Chandigarh 160012, IndiaUtkirjon SharopovSolar Thermal and Power Plants Laboratory, Physical-Technical Institute, Uzbekistan Academy of Sciences, Chingiz Aitmatov St., 2, Tashkent 100084, UzbekistanLokanath PatraDepartment of Mechanical Engineering, University of California, Santa Barbara, CA 93106, USAJaspal SinghAtif Mossad AliPhysics Department, Faculty of Science, Assiut University, Assiut 71516, EgyptA.F. Abd El-RehimPhysics Department, Faculty of Education, Ain Shams University, Cairo 11771, EgyptShakeel Ahmad KhandyZJU-Hangzhou Global Scientific and Technological Innovation Center, School of Micro-Nano Electronics, Zhejiang University, Hangzhou 311200, ChinaShobhna DhimanDepartment of Applied Sciences (Physics), Punjab Engineering College (Deemed to be University), Chandigarh 160012, IndiaKulwinder Kaur

Moleculesjournal2022en

ABI

Annotatsiya

We hereby discuss the thermoelectric properties of PdXSn(X = Zr, Hf) half Heuslers in relation to lattice thermal conductivity probed under effective mass (hole/electrons) calculations and deformation potential theory. In addition, we report the structural, electronic, mechanical, and lattice dynamics of these materials as well. Both alloys are indirect band gap semiconductors with a gap of 0.91 eV and 0.82 eV for PdZrSn and PdHfSn, respectively. Both half Heusler materials are mechanically and dynamically stable. The effective mass of electrons/holes is (0.13/1.23) for Zr-type and (0.12/1.12) for Hf-kind alloys, which is inversely proportional to the relaxation time and directly decides the electrical/thermal conductivity of these materials. At 300K, the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest observed ZT value for PdZrSn and PdHfSn is 0.32 and 0.4, respectively.

Mavzular

Advanced Thermoelectric Materials and Devices Heusler alloys: electronic and magnetic properties Chalcogenide Semiconductor Thin Films

Identifikatorlar

DOI: 10.3390/molecules27196567

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